PubChemLite - Chembl302526 (C26H34N8O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN4CCCC4)C)C)NC=O

InChI

InChI=1S/C26H34N8O4/c1-31-14-18(28-17-35)11-22(31)25(37)30-20-13-23(33(3)16-20)26(38)29-19-12-21(32(2)15-19)24(36)27-7-6-10-34-8-4-5-9-34/h11-17H,4-10H2,1-3H3,(H,27,36)(H,28,35)(H,29,38)(H,30,37)

InChIKey

VSQJUAHMWPKUSE-UHFFFAOYSA-N

Compound name

4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(3-pyrrolidin-1-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.27758	218.2
[M+Na]+	545.25952	220.0
[M-H]-	521.26302	229.4
[M+NH4]+	540.30412	224.5
[M+K]+	561.23346	217.9
[M+H-H2O]+	505.26756	208.1
[M+HCOO]-	567.26850	240.3
[M+CH3COO]-	581.28415	253.8
[M+Na-2H]-	543.24497	211.2
[M]+	522.26975	221.2
[M]-	522.27085	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.27758

218.2

[M+Na]+

545.25952

220.0

[M-H]-

521.26302

229.4

[M+NH4]+

540.30412

224.5

[M+K]+

561.23346

217.9

[M+H-H2O]+

505.26756

208.1

[M+HCOO]-

567.26850

240.3

[M+CH3COO]-

581.28415

253.8

[M+Na-2H]-

543.24497

211.2

[M]+

522.26975

221.2

[M]-

522.27085

221.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl302526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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